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[(2S,3R,4S,5S,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-3-methoxy-4-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

PubChem CID: 162982984

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Topological Polar Surface Area 223.0
Hydrogen Bond Donor Count 7.0
Heavy Atom Count 46.0
Isotope Atom Count 0.0
Molecular Complexity 968.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 10.0
Iupac Name [(2S,3R,4S,5S,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-3-methoxy-4-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Prediction Hob 0.0
Xlogp 0.4
Molecular Formula C31H40O15
Prediction Swissadme 0.0
Inchi Key KRUUFZOGJRHNOC-PUQPBAPESA-N
Fcsp3 0.5161290322580645
Logs -3.169
Rotatable Bond Count 13.0
Logd 1.567
Compound Name [(2S,3R,4S,5S,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-3-methoxy-4-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Prediction Hob Swissadme 0.0
Exact Mass 652.237
Formal Charge 0.0
Monoisotopic Mass 652.237
Hydrogen Bond Acceptor Count 15.0
Molecular Weight 652.6
Covalent Unit Count 1.0
Total Atom Stereocenter Count 10.0
Total Bond Stereocenter Count 1.0
Esol -3.4482486782608723
Inchi InChI=1S/C31H40O15/c1-15-24(36)25(37)26(38)31(44-15)46-29-27(39)30(42-11-10-17-4-7-18(32)20(34)12-17)45-22(28(29)41-3)14-43-23(35)9-6-16-5-8-19(33)21(13-16)40-2/h4-9,12-13,15,22,24-34,36-39H,10-11,14H2,1-3H3/b9-6+/t15-,22+,24+,25+,26+,27+,28-,29+,30-,31+/m1/s1
Smiles C[C@@H]1[C@@H]([C@@H]([C@@H]([C@@H](O1)O[C@H]2[C@@H]([C@@H](O[C@H]([C@H]2OC)COC(=O)/C=C/C3=CC(=C(C=C3)O)OC)OCCC4=CC(=C(C=C4)O)O)O)O)O)O
Nring 4.0
Defined Bond Stereocenter Count 1.0

  • 1. Outgoing r'ship FOUND_IN to/from Acacia Lasiopetala (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Allium Stipitatum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Alstonia Pittieri (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Angiopteris Evecta (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Artemisia Argentea (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Asphodeline Damascena (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Brodiaea Californica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Cyathula Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Eucalyptus Kitsoniana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Euphorbia Antiquorum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Euphrasia Rubra (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Exochorda Giraldii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Himantoglossum Hircinum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Kopsia Longiflora (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Lepidophorum Repandum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Notholaena Lemmonii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 17. Outgoing r'ship FOUND_IN to/from Plagiomnium Cuspidatum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 18. Outgoing r'ship FOUND_IN to/from Plantago Asiatica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 19. Outgoing r'ship FOUND_IN to/from Plectranthus Lanuginosus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 20. Outgoing r'ship FOUND_IN to/from Populus Yunnanensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 21. Outgoing r'ship FOUND_IN to/from Rhodanthe Maryonii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 22. Outgoing r'ship FOUND_IN to/from Rhododendron Campylocarpum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 23. Outgoing r'ship FOUND_IN to/from Scabiosa Comosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 24. Outgoing r'ship FOUND_IN to/from Scapania Aequiloba (Plant) Rel Props:Source_db:cmaup_ingredients
  • 25. Outgoing r'ship FOUND_IN to/from Solanum Pseudopersicum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 26. Outgoing r'ship FOUND_IN to/from Spartium Junceum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 27. Outgoing r'ship FOUND_IN to/from Spergula Japonica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 28. Outgoing r'ship FOUND_IN to/from Stephania Aculeata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 29. Outgoing r'ship FOUND_IN to/from Toddalia Aculeata (Plant) Rel Props:Source_db:cmaup_ingredients
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